ethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate

C15H22O4 — CID 10880019

IUPACethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate
SMILESC=CC(=C(C)C)C1OC(=O)C(C(=O)OCC)C1(C)C
InChIInChI=1S/C15H22O4/c1-7-10(9(3)4)12-15(5,6)11(14(17)19-12)13(16)18-8-2/h7,11-12H,1,8H2,2-6H3
InChIKeyMNASRUNBYKPYND-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.64
Rot. Bonds4

About ethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate

ethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate (PubChem CID 10880019) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate
PubChem CID10880019
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nameethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate
SMILESC=CC(=C(C)C)C1OC(=O)C(C(=O)OCC)C1(C)C
InChIInChI=1S/C15H22O4/c1-7-10(9(3)4)12-15(5,6)11(14(17)19-12)13(16)18-8-2/h7,11-12H,1,8H2,2-6H3
InChIKeyMNASRUNBYKPYND-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 134971882
ethyl (3R,4S)-4-methyl-2-oxo-4-((S)-2,3,4-trimethyl-5-oxo-2,5-dihydrofuran-2-yl)tetrahydrofuran-3-carboxylate
CID 139598351
ethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate
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CID 10683013
dimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate
CID 22242033
[(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate
CID 54309957
[(1R)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate
CID 54309958
(3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid
CID 154930702
ethyl (1S,3aR)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate
CID 10537636
diethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate
CID 11501379
methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate
CID 11543732

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate (CID 10880019) is ethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate is C=CC(=C(C)C)C1OC(=O)C(C(=O)OCC)C1(C)C.
What is the InChIKey of ethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate?
The InChIKey is MNASRUNBYKPYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-7-10(9(3)4)12-15(5,6)11(14(17)19-12)13(16)18-8-2/h7,11-12H,1,8H2,2-6H3.
What are the key properties of ethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate?
ethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 10880019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).